MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00340076

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O=C(Nc1ccccc1)C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C15H21N3O2/c1-2-18-10-6-9-13(18)11-16-14(19)15(20)17-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,19)(H,17,20)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6162 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.51263	SlogP: -0.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0321367	Sterimol/B1: 2.59199	Sterimol/B2: 2.78781	Sterimol/B3: 3.85438
Sterimol/B4: 5.62476	Sterimol/L: 18.1289

Surface and Volume Properties
Accessible surface: 548.872	Positive charged surface: 377.713	Negative charged surface: 171.159	Volume: 284.5
Hydrophobic surface: 423.068	Hydrophilic surface: 125.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00340075
ASINEX-ZINC04476513